CID 106142

Einecs 267-763-1

Structural Information

Molecular Formula
C20H21N5O4
SMILES
CCC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H21N5O4/c1-2-20(26)29-15-14-24(13-3-12-21)18-8-4-16(5-9-18)22-23-17-6-10-19(11-7-17)25(27)28/h4-11H,2-3,13-15H2,1H3
InChIKey
FNYGFJSSCAOWLI-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

395.15936 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.166636 201.0
[M+Na]+ 418.148578 205.2
[M-H]- 394.152084 208.0
[M+NH4]+ 413.193183 209.7
[M+K]+ 434.122518 199.0
[M+H-H2O]+ 378.156620 187.5
[M+HCOO]- 440.157561 225.0
[M+CH3COO]- 454.173211 236.9
[M+Na-2H]- 416.134026 204.0
[M]+ 395.15881142 198.3
[M]- 395.15990858 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.